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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3NNCH3 ((E)-1,2-Dimethyldiazene)
1AG C2H
1910171554
InChI=1S/C2H6N2/c1-3-4-2/h1-2H3/b4-3+ INChIKey=JCCAVOLDXDEODY-ONEGZZNKSA-N
PBEPBE/aug-cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.3740 |
0.5024 |
0.0000 |
|
0.5551 |
0.2901 |
0.0000 |
| N2 |
-0.3740 |
-0.5024 |
0.0000 |
|
-0.5551 |
-0.2901 |
0.0000 |
| C3 |
-0.3740 |
1.7642 |
0.0000 |
|
1.6833 |
-0.6472 |
0.0000 |
| C4 |
0.3740 |
-1.7642 |
0.0000 |
|
-1.6833 |
0.6472 |
0.0000 |
| H5 |
-1.4701 |
1.6052 |
0.0000 |
|
1.3536 |
-1.7046 |
0.0000 |
| H6 |
1.4701 |
-1.6052 |
0.0000 |
|
-1.3536 |
1.7046 |
0.0000 |
| H7 |
-0.0585 |
2.3426 |
0.8896 |
|
2.3041 |
-0.4268 |
0.8896 |
| H8 |
-0.0585 |
2.3426 |
-0.8896 |
|
2.3041 |
-0.4268 |
-0.8896 |
| H9 |
0.0585 |
-2.3426 |
0.8896 |
|
-2.3041 |
0.4268 |
0.8896 |
| H10 |
0.0585 |
-2.3426 |
-0.8896 |
|
-2.3041 |
0.4268 |
-0.8896 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.2527 |
1.4668 |
2.2666 |
2.1487 |
2.3757 |
2.0892 |
2.0892 |
2.9975 |
2.9975 |
| N2 |
1.2527 |
| 2.2666 |
1.4668 |
2.3757 |
2.1487 |
2.9975 |
2.9975 |
2.0892 |
2.0892 |
| C3 |
1.4668 |
2.2666 |
| 3.6068 |
1.1076 |
3.8410 |
1.1070 |
1.1070 |
4.2242 |
4.2242 |
| C4 |
2.2666 |
1.4668 |
3.6068 |
| 3.8410 |
1.1076 |
4.2242 |
4.2242 |
1.1070 |
1.1070 |
| H5 |
2.1487 |
2.3757 |
1.1076 |
3.8410 |
| 4.3534 |
1.8242 |
1.8242 |
4.3259 |
4.3259 |
| H6 |
2.3757 |
2.1487 |
3.8410 |
1.1076 |
4.3534 |
| 4.3259 |
4.3259 |
1.8242 |
1.8242 |
| H7 |
2.0892 |
2.9975 |
1.1070 |
4.2242 |
1.8242 |
4.3259 |
| 1.7792 |
4.6867 |
5.0130 |
| H8 |
2.0892 |
2.9975 |
1.1070 |
4.2242 |
1.8242 |
4.3259 |
1.7792 |
| 5.0130 |
4.6867 |
| H9 |
2.9975 |
2.0892 |
4.2242 |
1.1070 |
4.3259 |
1.8242 |
4.6867 |
5.0130 |
| 1.7792 |
| H10 |
2.9975 |
2.0892 |
4.2242 |
1.1070 |
4.3259 |
1.8242 |
5.0130 |
4.6867 |
1.7792 |
|
Maximum atom distance is 5.0130Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
112.683 |
|
N2 |
N1 |
C3 |
112.683 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
112.405 |
|
N1 |
C3 |
H7 |
107.708 |
|
N1 |
C3 |
H8 |
107.708 |
|
N2 |
C4 |
H6 |
112.405 |
|
N2 |
C4 |
H9 |
107.708 |
|
N2 |
C4 |
H10 |
107.708 |
|
H5 |
C3 |
H7 |
110.917 |
|
H5 |
C3 |
H8 |
110.917 |
|
H6 |
C4 |
H9 |
110.917 |
|
H6 |
C4 |
H10 |
110.917 |
|
H7 |
C3 |
H8 |
106.952 |
|
H9 |
C4 |
H10 |
106.952 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.